-------------------------------------------------- S T R U C T U R A L I N F O R M A T I O N -------------------------------------------------- SUBSTANCE: FeSi LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.49054 8.49054 8.49054 1.571 1.571 1.571 :NATO : 2 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL MODE OF CALCULATION IS = RELA SELFCONSISTENT CYCLE-NUMBER = 628 NOT EQUIV ATOM Fe1 LOCAL ROTATION MATRIX 0.70711 0.40825 0.57735 -0.70711 0.40825 0.57735 0.00000 -0.81650 0.57735 EQUIV ATOM 1 POSITION: 0.136 0.136 0.136 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 1.00000 0.00000 0.00000 EQUIV ATOM 2 POSITION: 0.364 0.864 0.636 0.00000 0.00000 -1.00000 -1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 EQUIV ATOM 3 POSITION: 0.636 0.364 0.864 0.00000 0.00000 1.00000 -1.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 EQUIV ATOM 4 POSITION: 0.864 0.636 0.364 0.00000 -1.00000 0.00000 0.00000 0.00000 1.00000 -1.00000 0.00000 0.00000 NOT EQUIV ATOM Si2 LOCAL ROTATION MATRIX 0.70711 0.40825 0.57735 -0.70711 0.40825 0.57735 0.00000 -0.81650 0.57735 EQUIV ATOM 1 POSITION: 0.844 0.844 0.844 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 1.00000 0.00000 0.00000 EQUIV ATOM 2 POSITION: 0.656 0.156 0.344 0.00000 0.00000 -1.00000 -1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 EQUIV ATOM 3 POSITION: 0.344 0.656 0.156 0.00000 0.00000 1.00000 -1.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 EQUIV ATOM 4 POSITION: 0.156 0.344 0.656 0.00000 -1.00000 0.00000 0.00000 0.00000 1.00000 -1.00000 0.00000 0.00000 NON-SPINPOLARIZED CALCULATION allocation of V,clm,clmsp,exc,vxc: 1 MB allocation of X(nkk) arrays: 0 MB :FFT global FFT-parameters: 72 72 72 Factor: 2.00 :FFT local FFT-parameters: 72 72 72 :FFT allocation of cfft,cfft1,ust,fft: 35 MB 1 ------------------------------ M U L T I P O L M O M E N T S ------------------------------ ATOM= 1 Fe1 Z=26.00 LM= 17 POSITION= 0.136 0.136 0.136 L= 0 M= 0 SPHERE MM = 0.284980968 0.000000000 L= 1 M= 0 SPHERE MM = 0.063092866 0.000000000 L= 2 M= 0 SPHERE MM = -0.054379586 0.000000000 L= 3 M= 0 SPHERE MM = 0.020867692 0.000000000 L= 3 M= 3 SPHERE MM = 0.185681620 0.144167272 L= 4 M= 0 SPHERE MM = -0.327158288 0.000000000 L= 4 M= 3 SPHERE MM = -0.055216806 -0.235156279 L= 5 M= 0 SPHERE MM = 0.555130183 0.000000000 L= 5 M= 3 SPHERE MM = -0.009638680 -0.145231176 L= 6 M= 0 SPHERE MM = -0.175707156 0.000000000 L= 6 M= 3 SPHERE MM = 0.253526046 0.029494983 L= 6 M= 6 SPHERE MM = -0.044603348 -0.145264795 L= 3 M=-3 SPHERE MM = -0.185681620 0.144167272 L= 4 M=-3 SPHERE MM = 0.055216806 -0.235156279 L= 5 M=-3 SPHERE MM = 0.009638680 -0.145231176 L= 6 M=-3 SPHERE MM = -0.253526046 0.029494983 L= 6 M=-6 SPHERE MM = -0.044603348 0.145264795 ATOM= 2 Si2 Z=14.00 LM= 17 POSITION= 0.364 0.864 0.636 L= 0 M= 0 SPHERE MM = 0.610210227 0.000000000 L= 1 M= 0 SPHERE MM = 0.014935628 0.000000000 L= 2 M= 0 SPHERE MM = -0.101812218 0.000000000 L= 3 M= 0 SPHERE MM = -0.063573775 0.000000000 L= 3 M= 3 SPHERE MM = -0.084020451 -0.039017643 L= 4 M= 0 SPHERE MM = 0.031345701 0.000000000 L= 4 M= 3 SPHERE MM = 0.011271881 -0.011162090 L= 5 M= 0 SPHERE MM = -0.068085495 0.000000000 L= 5 M= 3 SPHERE MM = -0.020645878 0.021641925 L= 6 M= 0 SPHERE MM = -0.037516161 0.000000000 L= 6 M= 3 SPHERE MM = 0.047226149 -0.004341218 L= 6 M= 6 SPHERE MM = -0.006326051 -0.003448866 L= 3 M=-3 SPHERE MM = 0.084020451 -0.039017643 L= 4 M=-3 SPHERE MM = -0.011271881 -0.011162090 L= 5 M=-3 SPHERE MM = 0.020645878 0.021641925 L= 6 M=-3 SPHERE MM = -0.047226149 -0.004341218 L= 6 M=-6 SPHERE MM = -0.006326051 0.003448866 ATOM= 1 Fe1 Z=26.00 LM= 17 POSITION= 0.136 0.136 0.136 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.764217199 0.000000000 L= 1 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.063835447 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.067952669 0.000000000 L= 3 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.020204844 0.000000000 L= 3 M= 3 PLANE WAVE MULTIPOLMOMENT = -0.179855617 -0.141301546 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.207660454 0.000000000 L= 4 M= 3 PLANE WAVE MULTIPOLMOMENT = 0.061659969 0.168790821 L= 5 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.532146791 0.000000000 L= 5 M= 3 PLANE WAVE MULTIPOLMOMENT = 0.006531676 0.139025644 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.170990205 0.000000000 L= 6 M= 3 PLANE WAVE MULTIPOLMOMENT = -0.245627192 -0.028104505 L= 6 M= 6 PLANE WAVE MULTIPOLMOMENT = 0.041773790 0.141268330 L= 3 M=-3 PLANE WAVE MULTIPOLMOMENT = 0.179855617 -0.141301546 L= 4 M=-3 PLANE WAVE MULTIPOLMOMENT = -0.061659969 0.168790821 L= 5 M=-3 PLANE WAVE MULTIPOLMOMENT = -0.006531676 0.139025644 L= 6 M=-3 PLANE WAVE MULTIPOLMOMENT = 0.245627192 -0.028104505 L= 6 M=-6 PLANE WAVE MULTIPOLMOMENT = 0.041773790 -0.141268330 ATOM= 2 Si2 Z=14.00 LM= 17 POSITION= 0.844 0.844 0.844 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.585235178 0.000000000 L= 1 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.016171494 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.104017376 0.000000000 L= 3 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.062709055 0.000000000 L= 3 M= 3 PLANE WAVE MULTIPOLMOMENT = 0.084339784 0.038860563 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.031874624 0.000000000 L= 4 M= 3 PLANE WAVE MULTIPOLMOMENT = -0.010763396 0.011282561 L= 5 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.066452766 0.000000000 L= 5 M= 3 PLANE WAVE MULTIPOLMOMENT = 0.019927841 -0.021501119 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.037425167 0.000000000 L= 6 M= 3 PLANE WAVE MULTIPOLMOMENT = -0.047146410 0.004233257 L= 6 M= 6 PLANE WAVE MULTIPOLMOMENT = 0.006363657 0.003459677 L= 3 M=-3 PLANE WAVE MULTIPOLMOMENT = -0.084339784 0.038860563 L= 4 M=-3 PLANE WAVE MULTIPOLMOMENT = 0.010763396 0.011282561 L= 5 M=-3 PLANE WAVE MULTIPOLMOMENT = -0.019927841 -0.021501119 L= 6 M=-3 PLANE WAVE MULTIPOLMOMENT = 0.047146410 0.004233257 L= 6 M=-6 PLANE WAVE MULTIPOLMOMENT = 0.006363657 -0.003459677 ATOM= 1 Fe1 Z=26.00 LM= 17 POSITION= 0.136 0.136 0.136 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 1.049198167 0.000000000 L= 1 M= 0 PSEUDO MULTIPOLMOMENT = -0.000742581 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = 0.013573084 0.000000000 L= 3 M= 0 PSEUDO MULTIPOLMOMENT = 0.000662848 0.000000000 L= 3 M= 3 PSEUDO MULTIPOLMOMENT = 0.005826003 0.002865727 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.119497834 0.000000000 L= 4 M= 3 PSEUDO MULTIPOLMOMENT = 0.006443163 -0.066365458 L= 5 M= 0 PSEUDO MULTIPOLMOMENT = 0.022983392 0.000000000 L= 5 M= 3 PSEUDO MULTIPOLMOMENT = -0.003107005 -0.006205532 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.004716952 0.000000000 L= 6 M= 3 PSEUDO MULTIPOLMOMENT = 0.007898854 0.001390477 L= 6 M= 6 PSEUDO MULTIPOLMOMENT = -0.002829559 -0.003996465 L= 3 M=-3 PSEUDO MULTIPOLMOMENT = -0.005826003 0.002865727 L= 4 M=-3 PSEUDO MULTIPOLMOMENT = -0.006443163 -0.066365458 L= 5 M=-3 PSEUDO MULTIPOLMOMENT = 0.003107005 -0.006205532 L= 6 M=-3 PSEUDO MULTIPOLMOMENT = -0.007898854 0.001390477 L= 6 M=-6 PSEUDO MULTIPOLMOMENT = -0.002829559 0.003996465 ATOM= 2 Si2 Z=14.00 LM= 17 POSITION= 0.844 0.844 0.844 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 1.195445406 0.000000000 L= 1 M= 0 PSEUDO MULTIPOLMOMENT = -0.001235866 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = 0.002205157 0.000000000 L= 3 M= 0 PSEUDO MULTIPOLMOMENT = -0.000864719 0.000000000 L= 3 M= 3 PSEUDO MULTIPOLMOMENT = 0.000319333 -0.000157081 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.000528923 0.000000000 L= 4 M= 3 PSEUDO MULTIPOLMOMENT = 0.000508486 0.000120472 L= 5 M= 0 PSEUDO MULTIPOLMOMENT = -0.001632729 0.000000000 L= 5 M= 3 PSEUDO MULTIPOLMOMENT = -0.000718038 0.000140806 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.000090994 0.000000000 L= 6 M= 3 PSEUDO MULTIPOLMOMENT = 0.000079739 -0.000107961 L= 6 M= 6 PSEUDO MULTIPOLMOMENT = 0.000037606 0.000010811 L= 3 M=-3 PSEUDO MULTIPOLMOMENT = -0.000319333 -0.000157081 L= 4 M=-3 PSEUDO MULTIPOLMOMENT = -0.000508486 0.000120472 L= 5 M=-3 PSEUDO MULTIPOLMOMENT = 0.000718038 0.000140806 L= 6 M=-3 PSEUDO MULTIPOLMOMENT = -0.000079739 -0.000107961 L= 6 M=-6 PSEUDO MULTIPOLMOMENT = 0.000037606 -0.000010811 1 ---------------------------------------- C O N V E R G E N C E PARAMETERS ---------------------------------------- CONVERGENCE PARAMETER FOR PSEUDOCHARGE: NCON= 9 MAXIMAL VALUE OF RMT(JATOM)*ABSK(NKK) : RK =27.07096 amass, r0: 55.7999992370605 8.665567264601546E-005 nuc: 1 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.64198E+00 :EFG001: EFG = 2.82078 *10**21 V / m**2 V20 TOT/SRF= 2.44286 0.10885 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.41039 0.00000 0.00000 -1.41039 0.00000 0.00000 0.00000 -1.41039 0.00000 0.00000 -1.41039 0.00000 0.00000 0.00000 2.82078 0.00000 0.00000 2.82078 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 amass, r0: 28.1000003814697 6.894260808591943E-005 nuc: 1 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38487E+00 :EFG002: EFG = -3.07500 *10**21 V / m**2 V20 TOT/SRF= -2.66303 0.05503 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53750 0.00000 0.00000 1.53750 0.00000 0.00000 0.00000 1.53750 0.00000 0.00000 1.53750 0.00000 0.00000 0.00000 -3.07500 0.00000 0.00000 -3.07500 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 XC-potentials inside spheres (XCPOT1) Mod.Gauss-Legendre grid of 407 11 x 37 INDEX V-XC FIT DIFFERENCE 2 -0.86570 -0.86376 -0.00194 4 -0.87971 -0.87830 -0.00141 6 -0.89192 -0.89157 -0.00034 8 -0.89990 -0.90061 0.00071 10 -0.90211 -0.90326 0.00115 12 -0.89824 -0.89902 0.00078 14 -0.88937 -0.88935 -0.00002 16 -0.87794 -0.87733 -0.00062 18 -0.86713 -0.86640 -0.00073 20 -0.85925 -0.85873 -0.00052 22 -0.85435 -0.85417 -0.00018 24 -0.85068 -0.85087 0.00019 26 -0.84647 -0.84703 0.00055 28 -0.84160 -0.84242 0.00082 30 -0.83755 -0.83836 0.00081 32 -0.83631 -0.83670 0.00039 34 -0.83935 -0.83891 -0.00044 36 -0.84711 -0.84575 -0.00136 38 -0.81926 -0.81692 -0.00234 40 -0.84746 -0.84496 -0.00250 42 -0.87776 -0.87649 -0.00128 44 -0.90209 -0.90326 0.00118 46 -0.91441 -0.91811 0.00370 48 -0.91252 -0.91684 0.00431 50 -0.89768 -0.90026 0.00258 52 -0.87445 -0.87507 0.00062 54 -0.85293 -0.85321 0.00028 56 -0.84646 -0.84664 0.00017 58 -0.85812 -0.85742 -0.00070 60 -0.87400 -0.87261 -0.00139 62 -0.87556 -0.87427 -0.00128 64 -0.85808 -0.85742 -0.00066 66 -0.83218 -0.83312 0.00094 68 -0.81105 -0.81306 0.00201 70 -0.79900 -0.80046 0.00145 72 -0.79704 -0.79698 -0.00006 74 -0.80846 -0.80672 -0.00175 76 -0.78347 -0.78452 0.00105 78 -0.81748 -0.81857 0.00108 80 -0.85154 -0.85039 -0.00115 82 -0.87292 -0.87086 -0.00206 84 -0.87534 -0.87282 -0.00252 86 -0.86302 -0.85983 -0.00319 88 -0.84310 -0.84068 -0.00242 90 -0.82428 -0.82417 -0.00012 92 -0.82271 -0.82408 0.00136 94 -0.85474 -0.85360 -0.00115 96 -0.90495 -0.90327 -0.00168 98 -0.93060 -0.93260 0.00200 100 -0.91112 -0.91030 -0.00083 102 -0.86089 -0.85923 -0.00166 104 -0.82033 -0.82170 0.00138 106 -0.79763 -0.79835 0.00072 108 -0.77287 -0.77244 -0.00042 110 -0.75681 -0.75726 0.00045 112 -0.75036 -0.74930 -0.00105 114 -0.77634 -0.77854 0.00219 116 -0.80347 -0.80544 0.00197 118 -0.82803 -0.82742 -0.00061 120 -0.82384 -0.82496 0.00111 122 -0.79675 -0.79831 0.00157 124 -0.77821 -0.77741 -0.00080 126 -0.77939 -0.77762 -0.00177 128 -0.79320 -0.79423 0.00103 130 -0.82513 -0.82628 0.00115 132 -0.88226 -0.88042 -0.00184 134 -0.93479 -0.93771 0.00292 136 -0.93849 -0.94223 0.00373 138 -0.88848 -0.88633 -0.00215 140 -0.84334 -0.84366 0.00032 142 -0.83705 -0.83745 0.00040 144 -0.81026 -0.80747 -0.00279 146 -0.75282 -0.75392 0.00110 148 -0.73833 -0.73916 0.00083 150 -0.78633 -0.78204 -0.00429 152 -0.79616 -0.79722 0.00105 154 -0.82191 -0.82021 -0.00170 156 -0.83553 -0.83520 -0.00033 158 -0.80041 -0.80151 0.00111 160 -0.74822 -0.75180 0.00358 162 -0.73848 -0.74063 0.00215 164 -0.77193 -0.77195 0.00002 166 -0.81262 -0.81375 0.00113 168 -0.84300 -0.84391 0.00091 170 -0.87769 -0.87611 -0.00157 172 -0.90397 -0.90226 -0.00171 174 -0.88345 -0.88187 -0.00157 176 -0.85354 -0.85343 -0.00011 178 -0.87687 -0.87688 0.00000 180 -0.88095 -0.88140 0.00046 182 -0.81281 -0.80938 -0.00343 184 -0.74966 -0.75461 0.00495 186 -0.81776 -0.81510 -0.00266 188 -0.81704 -0.81871 0.00168 190 -0.81545 -0.81552 0.00008 192 -0.84463 -0.84399 -0.00063 194 -0.84336 -0.84493 0.00156 196 -0.79735 -0.79239 -0.00497 198 -0.75354 -0.75089 -0.00266 200 -0.76770 -0.76838 0.00068 202 -0.82933 -0.82678 -0.00255 204 -0.86656 -0.86522 -0.00134 206 -0.85843 -0.85795 -0.00049 208 -0.84529 -0.84535 0.00005 210 -0.84021 -0.84005 -0.00016 212 -0.83482 -0.83616 0.00134 214 -0.87516 -0.87407 -0.00109 216 -0.91615 -0.92062 0.00447 218 -0.88137 -0.87938 -0.00198 220 -0.80113 -0.80402 0.00289 222 -0.80286 -0.80139 -0.00147 224 -0.84458 -0.84709 0.00251 226 -0.81351 -0.81507 0.00156 228 -0.81332 -0.81135 -0.00198 230 -0.83542 -0.83604 0.00062 232 -0.82369 -0.82518 0.00148 234 -0.78877 -0.78696 -0.00181 236 -0.77744 -0.78023 0.00279 238 -0.83108 -0.83039 -0.00069 240 -0.89631 -0.89663 0.00032 242 -0.90538 -0.90760 0.00222 244 -0.86047 -0.86079 0.00031 246 -0.81448 -0.81569 0.00121 248 -0.79973 -0.80157 0.00183 250 -0.83014 -0.82912 -0.00101 252 -0.88529 -0.88430 -0.00099 254 -0.89191 -0.89149 -0.00043 256 -0.84235 -0.84136 -0.00099 258 -0.82676 -0.82712 0.00037 260 -0.84503 -0.84449 -0.00054 262 -0.82330 -0.82110 -0.00221 264 -0.79032 -0.79057 0.00026 266 -0.79702 -0.79714 0.00012 268 -0.81218 -0.81419 0.00201 270 -0.80687 -0.80821 0.00134 272 -0.79598 -0.79743 0.00145 274 -0.81662 -0.81807 0.00144 276 -0.87446 -0.87293 -0.00154 278 -0.90977 -0.91247 0.00270 280 -0.88898 -0.89007 0.00109 282 -0.82984 -0.82767 -0.00217 284 -0.78122 -0.78023 -0.00098 286 -0.77640 -0.77635 -0.00005 288 -0.81175 -0.80982 -0.00193 290 -0.83887 -0.83812 -0.00075 292 -0.83026 -0.83033 0.00007 294 -0.82385 -0.82265 -0.00120 296 -0.84128 -0.84028 -0.00100 298 -0.81748 -0.81664 -0.00084 300 -0.80159 -0.80194 0.00035 302 -0.79950 -0.79882 -0.00069 304 -0.81536 -0.81325 -0.00211 306 -0.82651 -0.82474 -0.00177 308 -0.82459 -0.82280 -0.00179 310 -0.82190 -0.82068 -0.00122 312 -0.83452 -0.83385 -0.00067 314 -0.85570 -0.85357 -0.00212 316 -0.85444 -0.85085 -0.00359 318 -0.81847 -0.81455 -0.00393 320 -0.76961 -0.76888 -0.00072 322 -0.74385 -0.74533 0.00148 324 -0.75247 -0.75333 0.00086 326 -0.77434 -0.77626 0.00192 328 -0.78812 -0.79155 0.00343 330 -0.79759 -0.79924 0.00165 332 -0.81250 -0.81175 -0.00075 334 -0.81171 -0.81403 0.00232 336 -0.81786 -0.82046 0.00260 338 -0.82589 -0.82726 0.00137 340 -0.83743 -0.83761 0.00018 342 -0.84668 -0.84705 0.00037 344 -0.84799 -0.84838 0.00040 346 -0.84100 -0.84065 -0.00034 348 -0.82938 -0.82936 -0.00003 350 -0.81655 -0.81842 0.00186 352 -0.80156 -0.80488 0.00332 354 -0.78006 -0.78443 0.00437 356 -0.75514 -0.76046 0.00532 358 -0.73967 -0.74346 0.00380 360 -0.74143 -0.74126 -0.00017 362 -0.75471 -0.75222 -0.00250 364 -0.77019 -0.76828 -0.00191 366 -0.78405 -0.78356 -0.00049 368 -0.79678 -0.79743 0.00064 370 -0.80765 -0.80945 0.00179 372 -0.82566 -0.82629 0.00063 374 -0.83296 -0.83446 0.00150 376 -0.83905 -0.84100 0.00196 378 -0.84288 -0.84489 0.00201 380 -0.84332 -0.84493 0.00161 382 -0.83969 -0.84047 0.00078 384 -0.83205 -0.83193 -0.00012 386 -0.82120 -0.82059 -0.00061 388 -0.80853 -0.80794 -0.00059 390 -0.79590 -0.79540 -0.00050 392 -0.78549 -0.78453 -0.00097 394 -0.77930 -0.77703 -0.00226 396 -0.77829 -0.77429 -0.00400 398 -0.78192 -0.77657 -0.00535 400 -0.78858 -0.78294 -0.00563 402 -0.79667 -0.79187 -0.00480 404 -0.80518 -0.80192 -0.00326 406 -0.81362 -0.81210 -0.00152 ATOM 1 AT RMT: SIGMA OF V-XC FIT: 0.18865E-02 ATOM 1 LARGEST SIGMA AT R(781)= 2.260 and MAX DIFF: 0.18865E-02 0.56446E-02 Mod.Gauss-Legendre grid of 407 11 x 37 INDEX V-XC FIT DIFFERENCE 2 -0.87231 -0.87203 -0.00028 4 -0.86190 -0.86133 -0.00057 6 -0.85387 -0.85310 -0.00076 8 -0.84959 -0.84873 -0.00086 10 -0.84964 -0.84880 -0.00084 12 -0.85354 -0.85287 -0.00068 14 -0.86007 -0.85966 -0.00041 16 -0.86790 -0.86774 -0.00016 18 -0.87607 -0.87605 -0.00002 20 -0.88412 -0.88413 0.00001 22 -0.89187 -0.89187 0.00000 24 -0.89903 -0.89907 0.00004 26 -0.90491 -0.90508 0.00017 28 -0.90849 -0.90887 0.00038 30 -0.90880 -0.90938 0.00058 32 -0.90537 -0.90601 0.00064 34 -0.89845 -0.89897 0.00053 36 -0.88888 -0.88913 0.00025 38 -0.86657 -0.86651 -0.00005 40 -0.84536 -0.84520 -0.00016 42 -0.82381 -0.82395 0.00013 44 -0.80808 -0.80853 0.00045 46 -0.80510 -0.80510 0.00000 48 -0.81539 -0.81483 -0.00056 50 -0.83311 -0.83282 -0.00029 52 -0.85195 -0.85227 0.00031 54 -0.86779 -0.86835 0.00056 56 -0.87874 -0.87923 0.00049 58 -0.88607 -0.88637 0.00030 60 -0.89348 -0.89347 0.00000 62 -0.90302 -0.90271 -0.00031 64 -0.91269 -0.91234 -0.00036 66 -0.91849 -0.91842 -0.00007 68 -0.91729 -0.91761 0.00033 70 -0.90849 -0.90896 0.00047 72 -0.89404 -0.89435 0.00031 74 -0.87633 -0.87639 0.00006 76 -0.85690 -0.85694 0.00004 78 -0.83199 -0.83184 -0.00015 80 -0.80217 -0.80261 0.00044 82 -0.78405 -0.78509 0.00105 84 -0.79053 -0.79081 0.00028 86 -0.81570 -0.81558 -0.00011 88 -0.84598 -0.84616 0.00019 90 -0.87354 -0.87363 0.00009 92 -0.89203 -0.89180 -0.00023 94 -0.89545 -0.89520 -0.00025 96 -0.88933 -0.88950 0.00017 98 -0.88780 -0.88795 0.00016 100 -0.89375 -0.89364 -0.00011 102 -0.90021 -0.89977 -0.00044 104 -0.90171 -0.90123 -0.00048 106 -0.89652 -0.89621 -0.00031 108 -0.88679 -0.88652 -0.00028 110 -0.87682 -0.87669 -0.00014 112 -0.87175 -0.87175 0.00000 114 -0.86109 -0.86100 -0.00009 116 -0.83397 -0.83348 -0.00049 118 -0.80612 -0.80540 -0.00072 120 -0.79724 -0.79689 -0.00034 122 -0.81499 -0.81484 -0.00015 124 -0.84400 -0.84422 0.00022 126 -0.87332 -0.87317 -0.00015 128 -0.90213 -0.90191 -0.00021 130 -0.91658 -0.91634 -0.00024 132 -0.90477 -0.90430 -0.00047 134 -0.88746 -0.88760 0.00015 136 -0.88629 -0.88648 0.00019 138 -0.88847 -0.88872 0.00025 140 -0.88148 -0.88188 0.00040 142 -0.87000 -0.87031 0.00031 144 -0.86112 -0.86120 0.00009 146 -0.86167 -0.86175 0.00008 148 -0.87001 -0.87000 -0.00001 150 -0.87298 -0.87298 0.00000 152 -0.86392 -0.86436 0.00044 154 -0.84632 -0.84671 0.00039 156 -0.83130 -0.83108 -0.00022 158 -0.83375 -0.83371 -0.00003 160 -0.85332 -0.85322 -0.00010 162 -0.86886 -0.86884 -0.00001 164 -0.88562 -0.88552 -0.00011 166 -0.90856 -0.90930 0.00074 168 -0.91165 -0.91183 0.00018 170 -0.89298 -0.89300 0.00002 172 -0.89127 -0.89132 0.00004 174 -0.90315 -0.90278 -0.00037 176 -0.89206 -0.89208 0.00002 178 -0.85954 -0.85972 0.00018 180 -0.83127 -0.83117 -0.00010 182 -0.82643 -0.82655 0.00012 184 -0.84805 -0.84795 -0.00010 186 -0.86153 -0.86197 0.00045 188 -0.87782 -0.87753 -0.00029 190 -0.88247 -0.88259 0.00011 192 -0.87502 -0.87527 0.00025 194 -0.86151 -0.86202 0.00051 196 -0.86515 -0.86536 0.00022 198 -0.87250 -0.87246 -0.00004 200 -0.86561 -0.86568 0.00007 202 -0.86844 -0.86838 -0.00006 204 -0.88214 -0.88199 -0.00015 206 -0.88135 -0.88145 0.00011 208 -0.88500 -0.88528 0.00027 210 -0.91058 -0.91001 -0.00058 212 -0.91530 -0.91574 0.00045 214 -0.87710 -0.87675 -0.00035 216 -0.82292 -0.82221 -0.00071 218 -0.79335 -0.79351 0.00015 220 -0.80938 -0.80910 -0.00028 222 -0.84670 -0.84695 0.00025 224 -0.88080 -0.88074 -0.00005 226 -0.90905 -0.90827 -0.00078 228 -0.91807 -0.91799 -0.00008 230 -0.89927 -0.89881 -0.00047 232 -0.87716 -0.87692 -0.00024 234 -0.87164 -0.87170 0.00006 236 -0.85781 -0.85768 -0.00014 238 -0.83304 -0.83307 0.00003 240 -0.82912 -0.82879 -0.00034 242 -0.84333 -0.84264 -0.00069 244 -0.86068 -0.86118 0.00050 246 -0.89072 -0.89048 -0.00024 248 -0.91200 -0.91222 0.00023 250 -0.89241 -0.89285 0.00044 252 -0.84029 -0.83982 -0.00047 254 -0.79283 -0.79403 0.00120 256 -0.78868 -0.78872 0.00004 258 -0.82261 -0.82225 -0.00036 260 -0.87477 -0.87501 0.00024 262 -0.91445 -0.91430 -0.00016 264 -0.93954 -0.94043 0.00089 266 -0.93308 -0.93343 0.00035 268 -0.90132 -0.90057 -0.00075 270 -0.87265 -0.87296 0.00030 272 -0.85164 -0.85186 0.00022 274 -0.82120 -0.82063 -0.00057 276 -0.79387 -0.79497 0.00111 278 -0.79798 -0.79816 0.00019 280 -0.82427 -0.82400 -0.00027 282 -0.85681 -0.85698 0.00018 284 -0.88399 -0.88371 -0.00028 286 -0.88643 -0.88639 -0.00004 288 -0.86077 -0.86071 -0.00005 290 -0.82604 -0.82616 0.00011 292 -0.80917 -0.80882 -0.00036 294 -0.82189 -0.82130 -0.00058 296 -0.85480 -0.85511 0.00030 298 -0.89756 -0.89734 -0.00022 300 -0.92480 -0.92469 -0.00011 302 -0.93303 -0.93345 0.00042 304 -0.91603 -0.91593 -0.00011 306 -0.88515 -0.88531 0.00017 308 -0.85489 -0.85548 0.00058 310 -0.82560 -0.82513 -0.00047 312 -0.79704 -0.79659 -0.00044 314 -0.78488 -0.78534 0.00046 316 -0.79899 -0.79901 0.00002 318 -0.82729 -0.82742 0.00013 320 -0.85485 -0.85502 0.00017 322 -0.87064 -0.87057 -0.00007 324 -0.87027 -0.87030 0.00003 326 -0.85930 -0.85932 0.00002 328 -0.84825 -0.84794 -0.00031 330 -0.84588 -0.84587 -0.00001 332 -0.85709 -0.85779 0.00070 334 -0.88086 -0.88059 -0.00027 336 -0.89368 -0.89290 -0.00078 338 -0.90195 -0.90121 -0.00074 340 -0.89900 -0.89864 -0.00036 342 -0.88455 -0.88459 0.00004 344 -0.86364 -0.86394 0.00030 346 -0.84146 -0.84149 0.00003 348 -0.82167 -0.82122 -0.00046 350 -0.80943 -0.80893 -0.00050 352 -0.81013 -0.80979 -0.00034 354 -0.82311 -0.82289 -0.00022 356 -0.84162 -0.84155 -0.00007 358 -0.85834 -0.85831 -0.00003 360 -0.86889 -0.86884 -0.00005 362 -0.87259 -0.87256 -0.00003 364 -0.87148 -0.87147 -0.00001 366 -0.86895 -0.86904 0.00010 368 -0.86908 -0.86934 0.00025 370 -0.87533 -0.87536 0.00002 372 -0.87390 -0.87387 -0.00003 374 -0.87432 -0.87435 0.00002 376 -0.87286 -0.87302 0.00017 378 -0.86877 -0.86913 0.00036 380 -0.86236 -0.86286 0.00050 382 -0.85478 -0.85532 0.00054 384 -0.84768 -0.84814 0.00046 386 -0.84275 -0.84308 0.00033 388 -0.84127 -0.84147 0.00021 390 -0.84355 -0.84368 0.00013 392 -0.84880 -0.84888 0.00008 394 -0.85542 -0.85549 0.00007 396 -0.86174 -0.86180 0.00007 398 -0.86659 -0.86666 0.00007 400 -0.86957 -0.86965 0.00007 402 -0.87099 -0.87106 0.00008 404 -0.87162 -0.87168 0.00006 406 -0.87230 -0.87233 0.00003 ATOM 2 AT RMT: SIGMA OF V-XC FIT: 0.36094E-03 ATOM 2 LARGEST SIGMA AT R(781)= 2.000 and MAX DIFF: 0.36094E-03 0.11972E-02 SELECTED FOURIERCOEFF. OF V-XC 0 0 0 -0.84020E+00 0.00000E+00 -0.84020E+00 0.00000E+00 0 0 1 0.38369E-17 0.27129E-17 0.38369E-17 0.27129E-17 0 0 2 0.70738E-02 0.82619E-17 0.70738E-02 0.82619E-17 0 0 3 0.12540E-16 -0.27318E-32 0.12540E-16 -0.27318E-32 0 0 4 -0.53963E-02 -0.41119E-17 -0.53963E-02 -0.41119E-17 0 0 5 -0.20088E-17 0.14435E-17 -0.20088E-17 0.14435E-17 0 0 6 0.42986E-03 0.72625E-17 0.42986E-03 0.72625E-17 0 0 7 -0.12983E-17 0.41564E-17 -0.12983E-17 0.41564E-17 0 0 8 0.28597E-03 0.11470E-17 0.28597E-03 0.11470E-17 0 0 9 0.14274E-17 -0.33622E-32 0.14274E-17 -0.33622E-32 0 0 10 0.10690E-03 0.11559E-18 0.10690E-03 0.11559E-18 0 0 11 -0.95437E-17 0.41564E-17 -0.95437E-17 0.41564E-17 0 0 12 0.12741E-03 -0.42642E-17 0.12741E-03 -0.42642E-17 0 0 13 -0.63107E-17 0.14435E-17 -0.63107E-17 0.14435E-17 0 0 14 -0.61035E-04 0.15229E-17 -0.61035E-04 0.15229E-17 0 0 15 -0.27931E-17 0.26788E-32 -0.27931E-17 0.26788E-32 0 0 16 -0.33277E-05 0.11592E-16 -0.33277E-05 0.11592E-16 0 0 17 -0.52643E-17 0.27129E-17 -0.52643E-17 0.27129E-17 0 0 18 -0.27595E-04 0.00000E+00 -0.27595E-04 0.00000E+00 0 0 19 -0.27417E-17 -0.27129E-17 -0.27417E-17 -0.27129E-17 0 0 20 -0.31321E-05 -0.38073E-18 -0.31321E-05 -0.38073E-18 0 0 21 0.40989E-17 0.51452E-33 0.40989E-17 0.51452E-33 0 0 22 0.31027E-04 0.37312E-17 0.31027E-04 0.37312E-17 0 0 23 0.31040E-17 -0.14435E-17 0.31040E-17 -0.14435E-17 0 0 24 -0.80197E-05 -0.42404E-17 -0.80197E-05 -0.42404E-17 0 0 25 -0.12904E-18 -0.41564E-17 -0.12904E-18 -0.41564E-17 0 0 26 -0.16562E-04 0.44118E-17 -0.16562E-04 0.44118E-17 0 0 27 0.83194E-17 -0.74881E-33 0.83194E-17 -0.74881E-33 0 0 28 0.12694E-04 0.34185E-17 0.12694E-04 0.34185E-17 0 0 29 0.12243E-17 -0.41564E-17 0.12243E-17 -0.41564E-17 0 0 30 0.89036E-05 0.73244E-17 0.89036E-05 0.73244E-17 0 0 31 -0.45314E-17 -0.14435E-17 -0.45314E-17 -0.14435E-17 0 0 32 -0.15486E-04 -0.21416E-17 -0.15486E-04 -0.21416E-17 0 0 33 0.56479E-17 -0.24613E-32 0.56479E-17 -0.24613E-32 0 0 34 -0.30831E-05 -0.20977E-17 -0.30831E-05 -0.20977E-17 0 0 35 -0.55778E-17 -0.27129E-17 -0.55778E-17 -0.27129E-17 0 0 36 0.16634E-04 0.00000E+00 0.16634E-04 0.00000E+00 0 0 37 -0.55778E-17 0.27129E-17 -0.55778E-17 0.27129E-17 0 0 38 -0.30831E-05 0.22463E-17 -0.30831E-05 0.22463E-17 0 0 39 0.56479E-17 -0.11086E-32 0.56479E-17 -0.11086E-32 0 0 40 -0.15486E-04 0.18275E-17 -0.15486E-04 0.18275E-17 0 0 41 -0.45314E-17 0.14435E-17 -0.45314E-17 0.14435E-17 0 0 42 0.89036E-05 -0.73101E-17 0.89036E-05 -0.73101E-17 0 0 43 0.12243E-17 0.41564E-17 0.12243E-17 0.41564E-17 0 0 44 0.12694E-04 -0.30982E-17 0.12694E-04 -0.30982E-17 0 0 45 0.83194E-17 -0.11980E-32 0.83194E-17 -0.11980E-32 0 0 46 -0.16562E-04 -0.44723E-17 -0.16562E-04 -0.44723E-17 0 0 47 -0.12904E-18 0.41564E-17 -0.12904E-18 0.41564E-17 0 0 48 -0.80197E-05 0.42642E-17 -0.80197E-05 0.42642E-17 0 0 49 0.31040E-17 0.14435E-17 0.31040E-17 0.14435E-17 0 0 50 0.31027E-04 -0.45688E-17 0.31027E-04 -0.45688E-17 0 0 51 0.40989E-17 -0.16497E-32 0.40989E-17 -0.16497E-32 0 0 52 -0.31321E-05 0.12360E-17 -0.31321E-05 0.12360E-17 0 0 53 -0.27417E-17 0.27129E-17 -0.27417E-17 0.27129E-17 0 0 54 -0.27595E-04 0.00000E+00 -0.27595E-04 0.00000E+00 0 0 55 -0.52643E-17 -0.27129E-17 -0.52643E-17 -0.27129E-17 0 0 56 -0.33277E-05 -0.11346E-16 -0.33277E-05 -0.11346E-16 0 0 57 -0.27931E-17 -0.26532E-34 -0.27931E-17 -0.26532E-34 0 0 58 -0.61035E-04 -0.17514E-17 -0.61035E-04 -0.17514E-17 0 0 59 -0.63107E-17 -0.14435E-17 -0.63107E-17 -0.14435E-17 0 0 60 0.12741E-03 0.42880E-17 0.12741E-03 0.42880E-17 0 0 61 -0.95437E-17 -0.41564E-17 -0.95437E-17 -0.41564E-17 0 0 62 0.10690E-03 -0.18513E-17 0.10690E-03 -0.18513E-17 0 0 63 0.14274E-17 0.19565E-32 0.14274E-17 0.19565E-32 0 0 64 0.28597E-03 0.56295E-18 0.28597E-03 0.56295E-18 0 0 65 -0.12983E-17 -0.41564E-17 -0.12983E-17 -0.41564E-17 0 0 66 0.42986E-03 -0.73244E-17 0.42986E-03 -0.73244E-17 0 0 67 -0.20088E-17 -0.14435E-17 -0.20088E-17 -0.14435E-17 0 0 68 -0.53963E-02 0.57967E-17 -0.53963E-02 0.57967E-17 0 0 69 0.12540E-16 -0.19202E-32 0.12540E-16 -0.19202E-32 0 0 70 0.70738E-02 -0.10051E-16 0.70738E-02 -0.10051E-16 0 0 71 0.38369E-17 -0.27129E-17 0.38369E-17 -0.27129E-17 v-mean, v0,u0 (1.891854765264878E-002,-7.435545186648360E-018) (6.767129021273756E-003,-7.435545186648360E-018) (284.627769392344,0.000000000000000E+000) (-1.215141863137503E-002,0.000000000000000E+000) 1 ------------------------------ T O T A L E N E R G Y ------------------------------ 1. DENSITY-POTENTIAL INTEGRALS (H) SPHERE= 1 Fe1 L= 0 : -527.704572 1874.875805 SPHERE CHARGE L= 1 : 0.000818 0.000685 SPHERE CHARGE L= 2 : 0.000268 0.000109 SPHERE CHARGE L= 3 : 0.000013 0.000019 SPHERE CHARGE L= 3 : 0.001146 0.001011 SPHERE CHARGE L= 3 : 0.000774 0.000826 SPHERE CHARGE L= 4 : 0.000037 -0.003653 SPHERE CHARGE L= 4 : 0.000034 0.000012 SPHERE CHARGE L= 4 : 0.000130 -0.002318 SPHERE CHARGE L= 5 : 0.000417 0.000533 SPHERE CHARGE L= 5 : 0.000000 -0.000002 SPHERE CHARGE L= 5 : 0.000047 0.000051 SPHERE CHARGE L= 6 : 0.000014 0.000022 SPHERE CHARGE L= 6 : 0.000049 0.000068 SPHERE CHARGE L= 6 : 0.000001 0.000002 SPHERE CHARGE L= 6 : 0.000001 0.000002 SPHERE CHARGE L= 6 : 0.000015 0.000022 SPHERE CHARGE TOTAL= -527.700810 SPHERE= 2 Fe1 L= 0 : -527.704572 1874.875805 SPHERE CHARGE L= 1 : 0.000818 0.000685 SPHERE CHARGE L= 2 : 0.000268 0.000109 SPHERE CHARGE L= 3 : 0.000013 0.000019 SPHERE CHARGE L= 3 : 0.001146 0.001011 SPHERE CHARGE L= 3 : 0.000774 0.000826 SPHERE CHARGE L= 4 : 0.000037 -0.003653 SPHERE CHARGE L= 4 : 0.000034 0.000012 SPHERE CHARGE L= 4 : 0.000130 -0.002318 SPHERE CHARGE L= 5 : 0.000417 0.000533 SPHERE CHARGE L= 5 : 0.000000 -0.000002 SPHERE CHARGE L= 5 : 0.000047 0.000051 SPHERE CHARGE L= 6 : 0.000014 0.000022 SPHERE CHARGE L= 6 : 0.000049 0.000068 SPHERE CHARGE L= 6 : 0.000001 0.000002 SPHERE CHARGE L= 6 : 0.000001 0.000002 SPHERE CHARGE L= 6 : 0.000015 0.000022 SPHERE CHARGE TOTAL= -527.700810 SPHERE= 3 Fe1 L= 0 : -527.704572 1874.875805 SPHERE CHARGE L= 1 : 0.000818 0.000685 SPHERE CHARGE L= 2 : 0.000268 0.000109 SPHERE CHARGE L= 3 : 0.000013 0.000019 SPHERE CHARGE L= 3 : 0.001146 0.001011 SPHERE CHARGE L= 3 : 0.000774 0.000826 SPHERE CHARGE L= 4 : 0.000037 -0.003653 SPHERE CHARGE L= 4 : 0.000034 0.000012 SPHERE CHARGE L= 4 : 0.000130 -0.002318 SPHERE CHARGE L= 5 : 0.000417 0.000533 SPHERE CHARGE L= 5 : 0.000000 -0.000002 SPHERE CHARGE L= 5 : 0.000047 0.000051 SPHERE CHARGE L= 6 : 0.000014 0.000022 SPHERE CHARGE L= 6 : 0.000049 0.000068 SPHERE CHARGE L= 6 : 0.000001 0.000002 SPHERE CHARGE L= 6 : 0.000001 0.000002 SPHERE CHARGE L= 6 : 0.000015 0.000022 SPHERE CHARGE TOTAL= -527.700810 SPHERE= 4 Fe1 L= 0 : -527.704572 1874.875805 SPHERE CHARGE L= 1 : 0.000818 0.000685 SPHERE CHARGE L= 2 : 0.000268 0.000109 SPHERE CHARGE L= 3 : 0.000013 0.000019 SPHERE CHARGE L= 3 : 0.001146 0.001011 SPHERE CHARGE L= 3 : 0.000774 0.000826 SPHERE CHARGE L= 4 : 0.000037 -0.003653 SPHERE CHARGE L= 4 : 0.000034 0.000012 SPHERE CHARGE L= 4 : 0.000130 -0.002318 SPHERE CHARGE L= 5 : 0.000417 0.000533 SPHERE CHARGE L= 5 : 0.000000 -0.000002 SPHERE CHARGE L= 5 : 0.000047 0.000051 SPHERE CHARGE L= 6 : 0.000014 0.000022 SPHERE CHARGE L= 6 : 0.000049 0.000068 SPHERE CHARGE L= 6 : 0.000001 0.000002 SPHERE CHARGE L= 6 : 0.000001 0.000002 SPHERE CHARGE L= 6 : 0.000015 0.000022 SPHERE CHARGE TOTAL= -527.700810 SPHERE= 5 Si2 L= 0 : -125.108975 391.686893 SPHERE CHARGE L= 1 : -0.000045 -0.000195 SPHERE CHARGE L= 2 : 0.000416 -0.000958 SPHERE CHARGE L= 3 : 0.000106 -0.000018 SPHERE CHARGE L= 3 : 0.000131 -0.000591 SPHERE CHARGE L= 3 : 0.000037 -0.000110 SPHERE CHARGE L= 4 : 0.000000 -0.000022 SPHERE CHARGE L= 4 : 0.000006 0.000008 SPHERE CHARGE L= 4 : 0.000004 0.000002 SPHERE CHARGE L= 5 : 0.000032 0.000042 SPHERE CHARGE L= 5 : 0.000007 0.000012 SPHERE CHARGE L= 5 : 0.000003 0.000000 SPHERE CHARGE L= 6 : 0.000002 0.000002 SPHERE CHARGE L= 6 : 0.000008 0.000009 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE TOTAL= -125.108269 SPHERE= 6 Si2 L= 0 : -125.108975 391.686893 SPHERE CHARGE L= 1 : -0.000045 -0.000195 SPHERE CHARGE L= 2 : 0.000416 -0.000958 SPHERE CHARGE L= 3 : 0.000106 -0.000018 SPHERE CHARGE L= 3 : 0.000131 -0.000591 SPHERE CHARGE L= 3 : 0.000037 -0.000110 SPHERE CHARGE L= 4 : 0.000000 -0.000022 SPHERE CHARGE L= 4 : 0.000006 0.000008 SPHERE CHARGE L= 4 : 0.000004 0.000002 SPHERE CHARGE L= 5 : 0.000032 0.000042 SPHERE CHARGE L= 5 : 0.000007 0.000012 SPHERE CHARGE L= 5 : 0.000003 0.000000 SPHERE CHARGE L= 6 : 0.000002 0.000002 SPHERE CHARGE L= 6 : 0.000008 0.000009 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE TOTAL= -125.108269 SPHERE= 7 Si2 L= 0 : -125.108975 391.686893 SPHERE CHARGE L= 1 : -0.000045 -0.000195 SPHERE CHARGE L= 2 : 0.000416 -0.000958 SPHERE CHARGE L= 3 : 0.000106 -0.000018 SPHERE CHARGE L= 3 : 0.000131 -0.000591 SPHERE CHARGE L= 3 : 0.000037 -0.000110 SPHERE CHARGE L= 4 : 0.000000 -0.000022 SPHERE CHARGE L= 4 : 0.000006 0.000008 SPHERE CHARGE L= 4 : 0.000004 0.000002 SPHERE CHARGE L= 5 : 0.000032 0.000042 SPHERE CHARGE L= 5 : 0.000007 0.000012 SPHERE CHARGE L= 5 : 0.000003 0.000000 SPHERE CHARGE L= 6 : 0.000002 0.000002 SPHERE CHARGE L= 6 : 0.000008 0.000009 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE TOTAL= -125.108269 SPHERE= 8 Si2 L= 0 : -125.108975 391.686893 SPHERE CHARGE L= 1 : -0.000045 -0.000195 SPHERE CHARGE L= 2 : 0.000416 -0.000958 SPHERE CHARGE L= 3 : 0.000106 -0.000018 SPHERE CHARGE L= 3 : 0.000131 -0.000591 SPHERE CHARGE L= 3 : 0.000037 -0.000110 SPHERE CHARGE L= 4 : 0.000000 -0.000022 SPHERE CHARGE L= 4 : 0.000006 0.000008 SPHERE CHARGE L= 4 : 0.000004 0.000002 SPHERE CHARGE L= 5 : 0.000032 0.000042 SPHERE CHARGE L= 5 : 0.000007 0.000012 SPHERE CHARGE L= 5 : 0.000003 0.000000 SPHERE CHARGE L= 6 : 0.000002 0.000002 SPHERE CHARGE L= 6 : 0.000008 0.000009 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE TOTAL= -125.108269 PLANE WAVE CONTRIBUTION TOTAL= -0.963056 2. CONSTANT TERMS (H) SPHERE 1 Fe1 = -39.935632 SPHERE 2 Si2 = -35.672133 -------------------------------------------------------------------------------- TOTAL VALUE = -2687.807134 (H) :DEN : DENSITY INTEGRALS = -5375.614268 :DEN : DENSITY INTEGRALS = -5375.614268 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84020 0.00000 -0.84020 v5,v5c,v5x -0.84020 0.00000 -0.84020 :VZERY:v0,v0c,v0x -0.84020 0.00000 -0.84020 v5,v5c,v5x -0.84020 0.00000 -0.84020 :VZERX:v0,v0c,v0x 0.14054 0.96536 -0.82482 v5,v5c,v5x 0.14054 0.96536 -0.82482 =====>>> CPU-TIME SUMMARY TOTAL CPU-TIME USED : 4.0 100. PERCENT TIME MULTIPOLMOMENTS: 0.1 1. PERCENT TIME COULOMB POT INT: 0.0 1. PERCENT TIME COULOMB POT RMT: 0.0 1. PERCENT TIME COULOMB POT SPH: 0.1 2. PERCENT TIME XCPOT SPHERES : 2.0 49. PERCENT TIME XCPOT INTERST : 1.5 38. PERCENT TIME TOTAL ENERGY : 0.2 4. PERCENT TIME REAN0, REAN3 : 0.16 0.01 TIME REANALYSE : 0.2 4. PERCENT